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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
HN5 HN5 '(1S,2R,5S,8R,8aR)-5-[2-(4-tert-butyl' non-polymer 55 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HN5
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
HN5 O1 O OH1 0.000 0.000 0.000 0.000
HN5 HO1 H H 0.000 0.703 0.601 -0.282
HN5 C1 C CH1 0.000 -1.261 0.502 -0.444
HN5 H1 H H 0.000 -1.263 0.648 -1.534
HN5 C8A C CH1 0.000 -2.408 -0.431 -0.015
HN5 H8A H H 0.000 -3.321 -0.230 -0.591
HN5 C2 C CH1 0.000 -1.623 1.821 0.290
HN5 H2 H H 0.000 -2.164 2.499 -0.385
HN5 O2 O OH1 0.000 -0.442 2.453 0.787
HN5 HO2 H H 0.000 -0.686 3.247 1.283
HN5 C3 C CH2 0.000 -2.537 1.389 1.463
HN5 H3 H H 0.000 -3.545 1.792 1.348
HN5 H3A H H 0.000 -2.126 1.710 2.423
HN5 N4 N NT 0.000 -2.586 -0.073 1.417
HN5 C5 C CH1 0.000 -3.782 -0.715 1.939
HN5 H5 H H 0.000 -3.964 -0.382 2.970
HN5 C6 C CH2 0.000 -3.550 -2.233 1.916
HN5 H6 H H 0.000 -4.456 -2.734 2.264
HN5 H6A H H 0.000 -2.722 -2.473 2.588
HN5 C7 C CH2 0.000 -3.215 -2.707 0.503
HN5 H7 H H 0.000 -4.092 -2.569 -0.133
HN5 H7A H H 0.000 -2.955 -3.767 0.538
HN5 C8 C CH1 0.000 -2.035 -1.907 -0.070
HN5 H8 H H 0.000 -1.134 -2.087 0.534
HN5 O8 O OH1 0.000 -1.797 -2.297 -1.424
HN5 HO8 H H 0.000 -1.561 -3.234 -1.452
HN5 C9 C CH2 0.000 -4.985 -0.363 1.061
HN5 H9 H H 0.000 -4.848 -0.795 0.068
HN5 H9A H H 0.000 -5.067 0.723 0.977
HN5 C10 C CH2 0.000 -6.260 -0.925 1.692
HN5 H10 H H 0.000 -6.345 -0.565 2.720
HN5 H10A H H 0.000 -6.215 -2.016 1.692
HN5 C11 C CR6 0.000 -7.457 -0.469 0.898
HN5 C12 C CR16 0.000 -8.096 0.711 1.227
HN5 H12 H H 0.000 -7.739 1.307 2.058
HN5 C13 C CR16 0.000 -9.192 1.131 0.497
HN5 H13 H H 0.000 -9.689 2.059 0.751
HN5 C14 C CR6 0.000 -9.652 0.366 -0.559
HN5 C17 C CT 0.000 -10.849 0.823 -1.354
HN5 C18 C CH3 0.000 -10.447 1.011 -2.818
HN5 H18B H H 0.000 -11.287 1.332 -3.377
HN5 H18A H H 0.000 -9.681 1.740 -2.884
HN5 H18 H H 0.000 -10.093 0.092 -3.209
HN5 C19 C CH3 0.000 -11.360 2.150 -0.791
HN5 H19B H H 0.000 -12.201 2.471 -1.348
HN5 H19A H H 0.000 -11.638 2.021 0.223
HN5 H19 H H 0.000 -10.595 2.880 -0.855
HN5 C20 C CH3 0.000 -11.955 -0.231 -1.260
HN5 H20B H H 0.000 -12.797 0.088 -1.818
HN5 H20A H H 0.000 -11.602 -1.151 -1.649
HN5 H20 H H 0.000 -12.234 -0.362 -0.246
HN5 C15 C CR16 0.000 -9.016 -0.817 -0.885
HN5 H15 H H 0.000 -9.378 -1.416 -1.712
HN5 C16 C CR16 0.000 -7.919 -1.235 -0.156
HN5 H16 H H 0.000 -7.420 -2.162 -0.412
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
HN5 O1 n/a C1 START
HN5 HO1 O1 . .
HN5 C1 O1 C2 .
HN5 H1 C1 . .
HN5 C8A C1 H8A .
HN5 H8A C8A . .
HN5 C2 C1 C3 .
HN5 H2 C2 . .
HN5 O2 C2 HO2 .
HN5 HO2 O2 . .
HN5 C3 C2 N4 .
HN5 H3 C3 . .
HN5 H3A C3 . .
HN5 N4 C3 C5 .
HN5 C5 N4 C9 .
HN5 H5 C5 . .
HN5 C6 C5 C7 .
HN5 H6 C6 . .
HN5 H6A C6 . .
HN5 C7 C6 C8 .
HN5 H7 C7 . .
HN5 H7A C7 . .
HN5 C8 C7 O8 .
HN5 H8 C8 . .
HN5 O8 C8 HO8 .
HN5 HO8 O8 . .
HN5 C9 C5 C10 .
HN5 H9 C9 . .
HN5 H9A C9 . .
HN5 C10 C9 C11 .
HN5 H10 C10 . .
HN5 H10A C10 . .
HN5 C11 C10 C12 .
HN5 C12 C11 C13 .
HN5 H12 C12 . .
HN5 C13 C12 C14 .
HN5 H13 C13 . .
HN5 C14 C13 C15 .
HN5 C17 C14 C20 .
HN5 C18 C17 H18 .
HN5 H18B C18 . .
HN5 H18A C18 . .
HN5 H18 C18 . .
HN5 C19 C17 H19 .
HN5 H19B C19 . .
HN5 H19A C19 . .
HN5 H19 C19 . .
HN5 C20 C17 H20 .
HN5 H20B C20 . .
HN5 H20A C20 . .
HN5 H20 C20 . .
HN5 C15 C14 C16 .
HN5 H15 C15 . .
HN5 C16 C15 H16 .
HN5 H16 C16 . END
HN5 C8 C8A . ADD
HN5 C8A N4 . ADD
HN5 C11 C16 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
HN5 O8 C8 single 1.432 0.020
HN5 C8 C8A single 1.524 0.020
HN5 C8 C7 single 1.524 0.020
HN5 C8A N4 single 1.469 0.020
HN5 C8A C1 single 1.524 0.020
HN5 N4 C3 single 1.469 0.020
HN5 C5 N4 single 1.469 0.020
HN5 C3 C2 single 1.524 0.020
HN5 O2 C2 single 1.432 0.020
HN5 C2 C1 single 1.524 0.020
HN5 C1 O1 single 1.432 0.020
HN5 C7 C6 single 1.524 0.020
HN5 C6 C5 single 1.524 0.020
HN5 C9 C5 single 1.524 0.020
HN5 C10 C9 single 1.524 0.020
HN5 C11 C10 single 1.511 0.020
HN5 C11 C16 double 1.390 0.020
HN5 C12 C11 single 1.390 0.020
HN5 C16 C15 single 1.390 0.020
HN5 C15 C14 double 1.390 0.020
HN5 C17 C14 single 1.500 0.020
HN5 C14 C13 single 1.390 0.020
HN5 C20 C17 single 1.524 0.020
HN5 C19 C17 single 1.524 0.020
HN5 C18 C17 single 1.524 0.020
HN5 C13 C12 double 1.390 0.020
HN5 HO8 O8 single 0.967 0.020
HN5 H8 C8 single 1.099 0.020
HN5 H8A C8A single 1.099 0.020
HN5 H3 C3 single 1.092 0.020
HN5 H3A C3 single 1.092 0.020
HN5 H2 C2 single 1.099 0.020
HN5 HO2 O2 single 0.967 0.020
HN5 H1 C1 single 1.099 0.020
HN5 HO1 O1 single 0.967 0.020
HN5 H7 C7 single 1.092 0.020
HN5 H7A C7 single 1.092 0.020
HN5 H6 C6 single 1.092 0.020
HN5 H6A C6 single 1.092 0.020
HN5 H5 C5 single 1.099 0.020
HN5 H9 C9 single 1.092 0.020
HN5 H9A C9 single 1.092 0.020
HN5 H10 C10 single 1.092 0.020
HN5 H10A C10 single 1.092 0.020
HN5 H16 C16 single 1.083 0.020
HN5 H15 C15 single 1.083 0.020
HN5 H20 C20 single 1.059 0.020
HN5 H20A C20 single 1.059 0.020
HN5 H20B C20 single 1.059 0.020
HN5 H19 C19 single 1.059 0.020
HN5 H19A C19 single 1.059 0.020
HN5 H19B C19 single 1.059 0.020
HN5 H18 C18 single 1.059 0.020
HN5 H18A C18 single 1.059 0.020
HN5 H18B C18 single 1.059 0.020
HN5 H13 C13 single 1.083 0.020
HN5 H12 C12 single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
HN5 HO1 O1 C1 109.470 3.000
HN5 O1 C1 H1 109.470 3.000
HN5 O1 C1 C8A 109.470 3.000
HN5 O1 C1 C2 109.470 3.000
HN5 H1 C1 C8A 108.340 3.000
HN5 H1 C1 C2 108.340 3.000
HN5 C8A C1 C2 111.000 3.000
HN5 C1 C8A H8A 108.340 3.000
HN5 C1 C8A C8 111.000 3.000
HN5 C1 C8A N4 109.500 3.000
HN5 C8 C8A N4 109.500 3.000
HN5 H8A C8A C8 108.340 3.000
HN5 H8A C8A N4 109.500 3.000
HN5 C1 C2 H2 108.340 3.000
HN5 C1 C2 O2 109.470 3.000
HN5 C1 C2 C3 111.000 3.000
HN5 H2 C2 O2 109.470 3.000
HN5 H2 C2 C3 108.340 3.000
HN5 O2 C2 C3 109.470 3.000
HN5 C2 O2 HO2 109.470 3.000
HN5 C2 C3 H3 109.470 3.000
HN5 C2 C3 H3A 109.470 3.000
HN5 C2 C3 N4 109.500 3.000
HN5 H3 C3 H3A 107.900 3.000
HN5 H3 C3 N4 109.470 3.000
HN5 H3A C3 N4 109.470 3.000
HN5 C3 N4 C5 109.470 3.000
HN5 C3 N4 C8A 109.470 3.000
HN5 C5 N4 C8A 109.500 3.000
HN5 N4 C5 H5 109.500 3.000
HN5 N4 C5 C6 109.500 3.000
HN5 N4 C5 C9 109.500 3.000
HN5 H5 C5 C6 108.340 3.000
HN5 H5 C5 C9 108.340 3.000
HN5 C6 C5 C9 109.470 3.000
HN5 C5 C6 H6 109.470 3.000
HN5 C5 C6 H6A 109.470 3.000
HN5 C5 C6 C7 111.000 3.000
HN5 H6 C6 H6A 107.900 3.000
HN5 H6 C6 C7 109.470 3.000
HN5 H6A C6 C7 109.470 3.000
HN5 C6 C7 H7 109.470 3.000
HN5 C6 C7 H7A 109.470 3.000
HN5 C6 C7 C8 111.000 3.000
HN5 H7 C7 H7A 107.900 3.000
HN5 H7 C7 C8 109.470 3.000
HN5 H7A C7 C8 109.470 3.000
HN5 C7 C8 H8 108.340 3.000
HN5 C7 C8 O8 109.470 3.000
HN5 C7 C8 C8A 111.000 3.000
HN5 H8 C8 O8 109.470 3.000
HN5 H8 C8 C8A 108.340 3.000
HN5 O8 C8 C8A 109.470 3.000
HN5 C8 O8 HO8 109.470 3.000
HN5 C5 C9 H9 109.470 3.000
HN5 C5 C9 H9A 109.470 3.000
HN5 C5 C9 C10 111.000 3.000
HN5 H9 C9 H9A 107.900 3.000
HN5 H9 C9 C10 109.470 3.000
HN5 H9A C9 C10 109.470 3.000
HN5 C9 C10 H10 109.470 3.000
HN5 C9 C10 H10A 109.470 3.000
HN5 C9 C10 C11 109.470 3.000
HN5 H10 C10 H10A 107.900 3.000
HN5 H10 C10 C11 109.470 3.000
HN5 H10A C10 C11 109.470 3.000
HN5 C10 C11 C12 120.000 3.000
HN5 C10 C11 C16 120.000 3.000
HN5 C12 C11 C16 120.000 3.000
HN5 C11 C12 H12 120.000 3.000
HN5 C11 C12 C13 120.000 3.000
HN5 H12 C12 C13 120.000 3.000
HN5 C12 C13 H13 120.000 3.000
HN5 C12 C13 C14 120.000 3.000
HN5 H13 C13 C14 120.000 3.000
HN5 C13 C14 C17 120.000 3.000
HN5 C13 C14 C15 120.000 3.000
HN5 C17 C14 C15 120.000 3.000
HN5 C14 C17 C18 109.500 3.000
HN5 C14 C17 C19 109.500 3.000
HN5 C14 C17 C20 109.500 3.000
HN5 C18 C17 C19 111.000 3.000
HN5 C18 C17 C20 111.000 3.000
HN5 C19 C17 C20 111.000 3.000
HN5 C17 C18 H18B 109.470 3.000
HN5 C17 C18 H18A 109.470 3.000
HN5 C17 C18 H18 109.470 3.000
HN5 H18B C18 H18A 109.470 3.000
HN5 H18B C18 H18 109.470 3.000
HN5 H18A C18 H18 109.470 3.000
HN5 C17 C19 H19B 109.470 3.000
HN5 C17 C19 H19A 109.470 3.000
HN5 C17 C19 H19 109.470 3.000
HN5 H19B C19 H19A 109.470 3.000
HN5 H19B C19 H19 109.470 3.000
HN5 H19A C19 H19 109.470 3.000
HN5 C17 C20 H20B 109.470 3.000
HN5 C17 C20 H20A 109.470 3.000
HN5 C17 C20 H20 109.470 3.000
HN5 H20B C20 H20A 109.470 3.000
HN5 H20B C20 H20 109.470 3.000
HN5 H20A C20 H20 109.470 3.000
HN5 C14 C15 H15 120.000 3.000
HN5 C14 C15 C16 120.000 3.000
HN5 H15 C15 C16 120.000 3.000
HN5 C15 C16 H16 120.000 3.000
HN5 C15 C16 C11 120.000 3.000
HN5 H16 C16 C11 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
HN5 var_1 HO1 O1 C1 C2 -67.297 20.000 1
HN5 var_2 O1 C1 C8A C8 -30.000 20.000 3
HN5 var_3 C1 C8A N4 C3 30.000 20.000 1
HN5 var_4 O1 C1 C2 C3 -90.000 20.000 3
HN5 var_5 C1 C2 O2 HO2 -176.958 20.000 1
HN5 var_6 C1 C2 C3 N4 0.000 20.000 3
HN5 var_7 C2 C3 N4 C5 -150.000 20.000 1
HN5 var_8 C3 N4 C5 C9 60.000 20.000 1
HN5 var_9 N4 C5 C6 C7 -60.000 20.000 3
HN5 var_10 C5 C6 C7 C8 60.000 20.000 3
HN5 var_11 C6 C7 C8 O8 180.000 20.000 3
HN5 var_12 C7 C8 C8A C1 180.000 20.000 3
HN5 var_13 C7 C8 O8 HO8 -61.801 20.000 1
HN5 var_14 N4 C5 C9 C10 -174.370 20.000 3
HN5 var_15 C5 C9 C10 C11 174.770 20.000 3
HN5 var_16 C9 C10 C11 C12 -90.255 20.000 2
HN5 CONST_1 C10 C11 C16 C15 180.000 0.000 0
HN5 CONST_2 C10 C11 C12 C13 180.000 0.000 0
HN5 CONST_3 C11 C12 C13 C14 0.000 0.000 0
HN5 CONST_4 C12 C13 C14 C15 0.000 0.000 0
HN5 var_17 C13 C14 C17 C20 -119.996 20.000 1
HN5 var_18 C14 C17 C18 H18 60.002 20.000 1
HN5 var_19 C14 C17 C19 H19 60.030 20.000 1
HN5 var_20 C14 C17 C20 H20 60.019 20.000 1
HN5 CONST_5 C13 C14 C15 C16 0.000 0.000 0
HN5 CONST_6 C14 C15 C16 C11 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
HN5 chir_01 C8 O8 C8A C7 negativ
HN5 chir_02 C8A C8 N4 C1 negativ
HN5 chir_03 N4 C8A C3 C5 negativ
HN5 chir_04 C2 C3 O2 C1 negativ
HN5 chir_05 C1 C8A C2 O1 negativ
HN5 chir_06 C5 N4 C6 C9 positiv
HN5 chir_07 C17 C14 C20 C19 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
HN5 plan-1 C11 0.020
HN5 plan-1 C10 0.020
HN5 plan-1 C16 0.020
HN5 plan-1 C12 0.020
HN5 plan-1 C15 0.020
HN5 plan-1 C14 0.020
HN5 plan-1 C13 0.020
HN5 plan-1 H16 0.020
HN5 plan-1 H15 0.020
HN5 plan-1 C17 0.020
HN5 plan-1 H13 0.020
HN5 plan-1 H12 0.020
# ------------------------------------------------------
|
